MMsINC Database Search


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MMsINC code: MMs01835145

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(cc1)C)-c1cc(ccc1)C)C

InChI:

InChI=1/C22H21N3O2/c1-14-8-10-17(11-9-14)25-13-18-19(21(26)24(4)22(27)23(18)3)20(25)16-7-5-6-15(2)12-16/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9831 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.23003	SlogP: 4.40294	Reactive groups: 0

Topological Properties
Globularity: 0.071659	Sterimol/B1: 2.91293	Sterimol/B2: 3.0512	Sterimol/B3: 4.32255
Sterimol/B4: 8.5267	Sterimol/L: 15.2708

Surface and Volume Properties
Accessible surface: 608.465	Positive charged surface: 408.763	Negative charged surface: 199.702	Volume: 353.5
Hydrophobic surface: 534.257	Hydrophilic surface: 74.208

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.